diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate

C11H14N2O6 — CID 3111177

IUPACdiethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O6/c1-3-18-9(15)8(10(16)19-4-2)13-6-5-7(14)12-11(13)17/h5-6,8H,3-4H2,1-2H3,(H,12,14,17)
InChIKeyVMEIEMUNVIUUOM-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.80
Rot. Bonds5

About diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate

diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate (PubChem CID 3111177) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate
PubChem CID3111177
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Namediethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O6/c1-3-18-9(15)8(10(16)19-4-2)13-6-5-7(14)12-11(13)17/h5-6,8H,3-4H2,1-2H3,(H,12,14,17)
InChIKeyVMEIEMUNVIUUOM-UHFFFAOYSA-N
XLogP-0.80
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate?
The IUPAC name of diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate (CID 3111177) is diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)n1ccc(=O)[nH]c1=O.
What is the InChIKey of diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate?
The InChIKey is VMEIEMUNVIUUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-3-18-9(15)8(10(16)19-4-2)13-6-5-7(14)12-11(13)17/h5-6,8H,3-4H2,1-2H3,(H,12,14,17).
What are the key properties of diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate?
diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate has a molecular weight of 270.24 g/mol, XLogP of -0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,4-dioxopyrimidin-1-yl)propanedioate is sourced from PubChem (CID 3111177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).